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Diphenylmethanol

Odors

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: Diphenylmethanol
IUPAC Name: diphenylmethanol
Molecular Formula: C13H12O
SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)O
Inchi: 1S/C13H12O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H
Inchi Key: QILSFLSDHQAZET-UHFFFAOYSA-N
Cas No: 91-01-0

Functional Group

Alcohols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 7037
Zinc: ZINC1664716
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 184.23
Mass (g/mol) 184.089
Molar Refractivity 57.06
Net Charge
HBD 1
HBA 1
Rt Bonds 2
Rings 2
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 14
Aromatic Heavy Atoms 12
Melting Point (°C) 67.00 to 69.00
Boiling Point (°C@760.00mm Hg) 297.00 to 298.00
Vapor Pressure (mmHg@25.00 °C) 0.000027
Vapor Density (Air =1)
Fraction Csp3 0.08
LogP 2.768
iLOGP 2.18
XLOGP3 2.67
WLOGP 2.44
MLOGP 3.08
ESOL Log S -3.17
ESOL Solubility (mg/ml) 0.126
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -2.75
Ali Solubility (mg/ml) 0.33
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.39
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.53
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.693
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.106
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0